correction to molecule-ID-increment logic (73186e4d) · Commits · 郑智淋 / lammps

src/GRANULAR/fix_pour.cpp

+7 −1

Original line number	Diff line number	Diff line
		@@ -672,7 +672,13 @@ void FixPour::pre_exchange()
		fixshake->set_molecule(nlocalprev,maxtag_all,imol,coord,vnew,quat);

		maxtag_all += natom;
		if (mode == MOLECULE && atom->molecule_flag) maxmol_all++;
		if (mode == MOLECULE && atom->molecule_flag) {
		if (onemols[imol]->moleculeflag) {
		maxmol_all += onemols[imol]->nmolecules;
		} else {
		maxmol_all++;
		}
		}
		}

		// warn if not successful with all insertions b/c too many attempts

+7 −1

Original line number	Diff line number	Diff line
		@@ -609,7 +609,13 @@ void FixDeposit::pre_exchange()
		maxtag_all += natom;
		if (maxtag_all >= MAXTAGINT)
		error->all(FLERR,"New atom IDs exceed maximum allowed ID");
		if (mode == MOLECULE && atom->molecule_flag) maxmol_all++;
		if (mode == MOLECULE && atom->molecule_flag) {
		if (onemols[imol]->moleculeflag) {
		maxmol_all += onemols[imol]->nmolecules;
		} else {
		maxmol_all++;
		}
		}
		if (atom->map_style) {
		atom->map_init();
		atom->map_set();

+9 −2

Original line number	Diff line number	Diff line
		@@ -492,9 +492,9 @@ void CreateAtoms::command(int narg, char **arg)
		for (int m = 0; m < natoms; m++) {
		if (molecule_flag) {
		if (onemol->moleculeflag) {
		molecule[ilocal] = moloffset + i + onemol->molecule[m];
		molecule[ilocal] = moloffset + onemol->molecule[m];
		} else {
		molecule[ilocal] = moloffset + i+1;
		molecule[ilocal] = moloffset + 1;
		}
		}
		if (molecular == 2) {
		@@ -530,6 +530,13 @@ void CreateAtoms::command(int narg, char **arg)
		}
		ilocal++;
		}
		if (molecule_flag) {
		if (onemol->moleculeflag) {
		moloffset += onemol->nmolecules;
		} else {
		moloffset++;
		}
		}
		}

		// perform irregular comm to migrate atoms to new owning procs